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Journal of Chemical Theory and Computation
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April 11, 2026
Accelerating Excited-State Calculations of Large Systems with Restricted Boltzmann Machines
Xiang-Yang Liu, Sheng-Rui Wang, Dong-Yi Xiao, et al.
The Journal of Physical Chemistry. A
|
March 19, 2020
Nonadiabatic Dynamics Simulations on Early-Time Photochemistry of Spirobenzopyran
Ya-Hui Zhang, Xin-Wei Sun, Teng-Shuo Zhang, et al.
The Journal of Chemical Physics
|
November 23, 2017
QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole
Xiang-Yang Liu, Ye-Guang Fang, Bin-Bin Xie, et al.
Molecules (Basel, Switzerland)
|
May 27, 2023
Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations
Wen-Kai Chen, Sheng-Rui Wang, Xiang-Yang Liu, et al.
Inorganic Chemistry
|
February 24, 2022
Thermally Activated Delayed Fluorescence Mechanism of a Bicyclic "Carbene-Metal-Amide" Copper Compound: DFT/MRCI Studies and Roles of Excited-State Structure Relaxation
Xiu-Fang Song, Zi-Wen Li, Wen-Kai Chen, et al.
The Journal of Physical Chemistry Letters
|
June 28, 2026
Quantum Trajectory Mean-Field Method Extended for Simulating Laser Field-Induced Nonadiabatic Dynamics
Bin-Bin Xie, Chun-Xia Cai, Bo-Wen Yin, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2022
A theoretical insight into excited-state decay and proton transfer of <i>p</i>-nitrophenylphenol in the gas phase and methanol solution
Xiu-Fang Tang, Pei-Ke Jia, Yanying Zhao, et al.
Angewandte Chemie (International Ed. in English)
|
June 7, 2021
Hydrogen-Bond Network Determines the Early Photoisomerization Processes of Cph1 and AnPixJ Phytochromes
Xiang-Yang Liu, Teng-Shuo Zhang, Qiu Fang, et al.
The Journal of Chemical Physics
|
November 9, 2015
Short-time dynamics of 2-thiouracil in the light absorbing S2(ππ(∗)) state
Jie Jiang, Teng-shuo Zhang, Jia-dan Xue, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2022
Ultrafast charge transfer in a nonfullerene all-small-molecule organic solar cell: a nonadiabatic dynamics simulation with optimally tuned range-separated functional
Dan Mao, Xin-Rui Chen, Dong-Heng Li, et al.
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Search research articles
Search
Showing results (111-120 of 192) with videos related to
Sort By:
Page
of 20
Journal of Chemical Theory and Computation
|
April 11, 2026
Accelerating Excited-State Calculations of Large Systems with Restricted Boltzmann Machines
Xiang-Yang Liu, Sheng-Rui Wang, Dong-Yi Xiao, et al.
The Journal of Physical Chemistry. A
|
March 19, 2020
Nonadiabatic Dynamics Simulations on Early-Time Photochemistry of Spirobenzopyran
Ya-Hui Zhang, Xin-Wei Sun, Teng-Shuo Zhang, et al.
The Journal of Chemical Physics
|
November 23, 2017
QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole
Xiang-Yang Liu, Ye-Guang Fang, Bin-Bin Xie, et al.
Molecules (Basel, Switzerland)
|
May 27, 2023
Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations
Wen-Kai Chen, Sheng-Rui Wang, Xiang-Yang Liu, et al.
Inorganic Chemistry
|
February 24, 2022
Thermally Activated Delayed Fluorescence Mechanism of a Bicyclic "Carbene-Metal-Amide" Copper Compound: DFT/MRCI Studies and Roles of Excited-State Structure Relaxation
Xiu-Fang Song, Zi-Wen Li, Wen-Kai Chen, et al.
The Journal of Physical Chemistry Letters
|
June 28, 2026
Quantum Trajectory Mean-Field Method Extended for Simulating Laser Field-Induced Nonadiabatic Dynamics
Bin-Bin Xie, Chun-Xia Cai, Bo-Wen Yin, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2022
A theoretical insight into excited-state decay and proton transfer of <i>p</i>-nitrophenylphenol in the gas phase and methanol solution
Xiu-Fang Tang, Pei-Ke Jia, Yanying Zhao, et al.
Angewandte Chemie (International Ed. in English)
|
June 7, 2021
Hydrogen-Bond Network Determines the Early Photoisomerization Processes of Cph1 and AnPixJ Phytochromes
Xiang-Yang Liu, Teng-Shuo Zhang, Qiu Fang, et al.
The Journal of Chemical Physics
|
November 9, 2015
Short-time dynamics of 2-thiouracil in the light absorbing S2(ππ(∗)) state
Jie Jiang, Teng-shuo Zhang, Jia-dan Xue, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2022
Ultrafast charge transfer in a nonfullerene all-small-molecule organic solar cell: a nonadiabatic dynamics simulation with optimally tuned range-separated functional
Dan Mao, Xin-Rui Chen, Dong-Heng Li, et al.
Page
of 20